(2R)-2-amino-3-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase ID: 716183
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)11-25(13-15-9-23-24(3)12-15)20(26)18(21)8-16-10-22-19-7-5-4-6-17(16)19/h4-7,9-10,12,14,18,22H,8,11,13,21H2,1-3H3/t18-/m1/s1
• InChIKey: OWFWCTYOPQXOCC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC Traditional name: (2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• Synonyms: (2R)-2-amino-3-(1H-indol-3-yl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.146156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13858187
• LogD (pH = 7.4): 1.5558801
• Log P: 2.213423
• Molar Refractivity: 115.0786 cm^3
• Polarizability: 41.175613 Å^3
• Polar Surface Area: 79.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.33
• Polar Surface Area: 79.94 Å^2
• Rotatable Bonds: 7